English  |  正體中文  |  简体中文  |  Items with full text/Total items : 62679/95552 (66%)
Visitors : 3302257      Online Users : 267
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
Scope Tips:
  • please add "double quotation mark" for query phrases to get precise results
  • please goto advance search for comprehansive author search
  • Adv. Search
    HomeLoginUploadHelpAboutAdminister Goto mobile version
    Please use this identifier to cite or link to this item: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/61679

    Title: Pharmacophore Modeling of Tyrosine Kinase Inhibitors: 4-Anilinoquinazoline Derivatives
    Authors: Chang, Yeong-Sheng;Yang, Ling-Ling;Wang, Bo-Cheng
    Contributors: 淡江大學化學學系
    Keywords: Pharmacophore model;Tyrosine kinase;Quantitative structure-activity relationship;4-Anilinoquinazoline;EGFR;HypoGen
    Date: 2011-01-01
    Issue Date: 2013-07-29 13:42:09 (UTC+8)
    Publisher: 臺北市:中國化學學會
    Abstract: A pharmacophore model for the inhibition of Tyrosine Kinase is established that could serve as a guide for the rational design of high potent and selective inhibitors. Recently, quantitative structure-activity relationships for 4-anilinoquinazoline class of inhibitors to inhibit EGFR autophosphorylation are in great demand. We have developed a quantitatively predictive chemical function-based pharmacophore model by using Discovery Studio 2.1 software. The optimal hypothesis consists of four features: three hydrophobic (HYD), and one hydrogen bond donor (HBD) functions. The input for HypoGen was a training set of 16 compounds exhibiting IC50 values ranging between 0.025 nM and 12000 nM, and having the output borne significant conventional coefficient of 0.97. To further validate our design rationale, protein-ligand docking software was used to elucidate the intra-molecular interactions. Therefore, the established pharmacophore model could help to a better understanding on how the substituents might influence the activity and afford important information for both ligand-based and structure-based drug designs.
    Relation: Journal of the Chinese Chemical Society=中國化學會會誌 57(4)pt.B, pp.916-924
    DOI: 10.1002/jccs.201000127
    Appears in Collections:[Graduate Institute & Department of Chemistry] Journal Article

    Files in This Item:

    File Description SizeFormat
    0009-4536_57(4B)p916-924.pdf1263KbAdobe PDF929View/Open
    0009-4536_57(4B)p916-924.pdf1263KbAdobe PDF4View/Open

    All items in 機構典藏 are protected by copyright, with all rights reserved.

    DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library & TKU Library IR teams. Copyright ©   - Feedback